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Remarkable nonlinear optical response of excess electron compounds: Theoretically designed alkali-doped aziridine M-(C2NH5)n

Abstract

Theoretically designed alkali-doped aziridine M-(C2NH5)n (M=Li, Na and K; n=1,2,3, and 4) are investigated by the density functional theory (DFT) and time-dependent TD-DFT. The interaction energies at optimized electronic structures indicate that alkali-doped aziridine are quite stable. The natural population analysis charges on alkali atoms are all positive and electronic transitions to LUMO orbitals are large, so that designed compounds not only have electride features, but also have large flexible ligands. This leads to high-performance nonlinear optical response (NLO) and this remarkable NLO response mainly comes from alkali atoms. By calculating first hyperpolarizability for M-(C2NH5)4 and M@Calix[4]pyrrole as comparison, we demonstrate that enhancement of NLO response of M-(C2NH5)4 are 10 to 100 times larger than those of M@Calix[4]pyrrole, and especially, the largest first hyperpolarizability values of Na-(C2NH5)4 is up to 3.4× 106 (a.u.).

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Publication details

The article was accepted on 09 Aug 2017 and first published on 09 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04764A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Remarkable nonlinear optical response of excess electron compounds: Theoretically designed alkali-doped aziridine M-(C2NH5)n

    B. Li, C. Xu, X. Xu, C. Y. Zhu and F. L. Gu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04764A

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